#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179381 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4327838
loop_
_publ_author_name
'Guang-Ning Liu'
'Guo-Cong Guo'
'Feng Chen'
'Shuai-Hua Wang'
'Jing Sun'
'Jin-Shun Huang'
_publ_contact_author_address
; 
State Key Laboratory of Structural Chemistry 
Fujian Institute of Research on the Structure of Matter, 
Chinese Academy of Sciences 
Fuzhou, Fujian 350002 
P. R. China
;
_publ_contact_author_email       gcguo@fjirsm.ac.cn
_publ_contact_author_name        'Prof. Guo-Cong Guo'
_publ_section_title
;
 Structural Diversity, Optical and Magnetic Properties of a Series of
 Manganese Thioarsenates with 1,10-Phenanthroline or 2,2'-Bipyridine
 Ligands: Using Monodentate Methylamine as an Alkalinity Regulator
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              472
_journal_page_last               482
_journal_paper_doi               10.1021/ic201932z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         (CH3NH3)2{[Mn(phen)]2(AsS4)2}
_chemical_formula_sum            'C26 H28 As2 Mn2 N6 S8'
_chemical_formula_weight         940.74
_chemical_name_common            (CH3NH3)2{[Mn(phen)]2(AsS4)2}
_chemical_name_systematic        (CH3NH3)2{[Mn(phen)]2(AsS4)2}
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.682(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7436(15)
_cell_length_b                   20.901(3)
_cell_length_c                   8.6028(11)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1746.1(4)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3504
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.112
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.9352
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+3.0796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2538
_reflns_number_total             3255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201932z_si_002_3.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1746.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
As1 As 0.36765(4) 0.614532(16) 0.46896(4) 0.02521(9) Uani 1 1 d .
Mn1 Mn 0.35932(5) 0.46268(2) 0.37425(6) 0.02775(13) Uani 1 1 d .
S1 S 0.52311(9) 0.56334(4) 0.34446(10) 0.0271(2) Uani 1 1 d .
S2 S 0.19584(9) 0.55003(4) 0.46451(10) 0.0305(2) Uani 1 1 d .
S3 S 0.31605(11) 0.70359(5) 0.35641(12) 0.0404(3) Uani 1 1 d .
S4 S 0.46861(10) 0.62707(5) 0.70111(11) 0.0357(2) Uani 1 1 d .
N1 N 0.2601(3) 0.46402(13) 0.1287(3) 0.0272(7) Uani 1 1 d .
N2 N 0.1829(3) 0.39263(13) 0.3696(3) 0.0294(7) Uani 1 1 d .
N21 N 0.4964(4) 0.80528(19) 0.5630(4) 0.0694(13) Uani 1 1 d .
H2A H 0.4647 0.8081 0.6569 0.083 Uiso 1 1 calc R
H2B H 0.4566 0.7724 0.5115 0.083 Uiso 1 1 calc R
H2C H 0.4771 0.8412 0.5102 0.083 Uiso 1 1 calc R
C1 C 0.2950(4) 0.49967(18) 0.0112(4) 0.0330(9) Uani 1 1 d .
H01A H 0.3723 0.5257 0.0278 0.040 Uiso 1 1 calc R
C2 C 0.2241(4) 0.50078(19) -0.1350(4) 0.0373(10) Uani 1 1 d .
H02A H 0.2520 0.5277 -0.2126 0.045 Uiso 1 1 calc R
C3 C 0.1121(4) 0.46152(18) -0.1633(4) 0.0377(10) Uani 1 1 d .
H03A H 0.0632 0.4614 -0.2608 0.045 Uiso 1 1 calc R
C4 C 0.0717(4) 0.42164(18) -0.0443(4) 0.0327(9) Uani 1 1 d .
C5 C -0.0443(4) 0.37944(18) -0.0623(5) 0.0414(10) Uani 1 1 d .
H05A H -0.0946 0.3766 -0.1587 0.050 Uiso 1 1 calc R
C6 C -0.0822(4) 0.34344(19) 0.0584(5) 0.0422(11) Uani 1 1 d .
H06A H -0.1582 0.3166 0.0436 0.051 Uiso 1 1 calc R
C7 C -0.0065(4) 0.34625(17) 0.2084(4) 0.0333(9) Uani 1 1 d .
C8 C -0.0423(4) 0.31064(19) 0.3360(5) 0.0431(11) Uani 1 1 d .
H08A H -0.1173 0.2830 0.3260 0.052 Uiso 1 1 calc R
C9 C 0.0342(4) 0.31666(19) 0.4766(5) 0.0436(11) Uani 1 1 d .
H09A H 0.0113 0.2933 0.5628 0.052 Uiso 1 1 calc R
C10 C 0.1459(4) 0.35781(17) 0.4884(4) 0.0349(10) Uani 1 1 d .
H10A H 0.1973 0.3613 0.5840 0.042 Uiso 1 1 calc R
C11 C 0.1069(3) 0.38727(16) 0.2317(4) 0.0271(8) Uani 1 1 d .
C12 C 0.1473(3) 0.42510(16) 0.1036(4) 0.0273(8) Uani 1 1 d .
C21 C 0.6411(5) 0.7960(3) 0.5795(7) 0.086(2) Uani 1 1 d .
H1A H 0.6852 0.8346 0.6180 0.103 Uiso 1 1 calc R
H1B H 0.6730 0.7854 0.4800 0.103 Uiso 1 1 calc R
H1C H 0.6630 0.7618 0.6517 0.103 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S3 As1 S2 112.59(4) . .
S3 As1 S4 112.57(4) . .
S2 As1 S4 112.74(4) . .
S3 As1 S1 110.38(4) . .
S2 As1 S1 104.62(4) . .
S4 As1 S1 103.19(4) . .
N1 Mn1 N2 73.92(10) . .
N1 Mn1 S2 92.58(8) . .
N2 Mn1 S2 88.64(8) . .
N1 Mn1 S4 90.64(8) . 3_666
N2 Mn1 S4 91.89(8) . 3_666
S2 Mn1 S4 176.75(4) . 3_666
N1 Mn1 S1 168.84(8) . 3_666
N2 Mn1 S1 98.93(8) . 3_666
S2 Mn1 S1 95.85(3) . 3_666
S4 Mn1 S1 80.91(3) 3_666 3_666
N1 Mn1 S1 96.58(8) . .
N2 Mn1 S1 166.37(8) . .
S2 Mn1 S1 81.94(3) . .
S4 Mn1 S1 98.07(4) 3_666 .
S1 Mn1 S1 91.85(3) 3_666 .
As1 S1 Mn1 85.34(3) . 3_666
As1 S1 Mn1 84.02(3) . .
Mn1 S1 Mn1 88.15(3) 3_666 .
As1 S2 Mn1 87.14(4) . .
As1 S4 Mn1 86.40(3) . 3_666
C1 N1 C12 117.8(3) . .
C1 N1 Mn1 127.4(2) . .
C12 N1 Mn1 114.7(2) . .
C10 N2 C11 117.8(3) . .
C10 N2 Mn1 126.6(2) . .
C11 N2 Mn1 115.6(2) . .
C21 N21 H2A 109.5 . .
C21 N21 H2B 109.5 . .
H2A N21 H2B 109.5 . .
C21 N21 H2C 109.5 . .
H2A N21 H2C 109.5 . .
H2B N21 H2C 109.5 . .
N1 C1 C2 124.3(3) . .
N1 C1 H01A 117.9 . .
C2 C1 H01A 117.9 . .
C3 C2 C1 118.8(3) . .
C3 C2 H02A 120.6 . .
C1 C2 H02A 120.6 . .
C2 C3 C4 119.5(3) . .
C2 C3 H03A 120.2 . .
C4 C3 H03A 120.2 . .
C3 C4 C12 118.0(3) . .
C3 C4 C5 123.6(3) . .
C12 C4 C5 118.4(3) . .
C6 C5 C4 121.3(3) . .
C6 C5 H05A 119.3 . .
C4 C5 H05A 119.3 . .
C5 C6 C7 120.9(3) . .
C5 C6 H06A 119.5 . .
C7 C6 H06A 119.5 . .
C8 C7 C11 117.4(3) . .
C8 C7 C6 122.9(3) . .
C11 C7 C6 119.7(3) . .
C9 C8 C7 119.5(4) . .
C9 C8 H08A 120.3 . .
C7 C8 H08A 120.3 . .
C8 C9 C10 119.2(4) . .
C8 C9 H09A 120.4 . .
C10 C9 H09A 120.4 . .
N2 C10 C9 123.0(3) . .
N2 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
N2 C11 C7 123.1(3) . .
N2 C11 C12 117.6(3) . .
C7 C11 C12 119.3(3) . .
N1 C12 C4 121.5(3) . .
N1 C12 C11 118.2(3) . .
C4 C12 C11 120.3(3) . .
N21 C21 H1A 109.5 . .
N21 C21 H1B 109.5 . .
H1A C21 H1B 109.5 . .
N21 C21 H1C 109.5 . .
H1A C21 H1C 109.5 . .
H1B C21 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 S3 2.1391(10) .
As1 S2 2.1473(10) .
As1 S4 2.1689(10) .
As1 S1 2.2026(10) .
Mn1 N1 2.250(3) .
Mn1 N2 2.256(3) .
Mn1 S2 2.5838(11) .
Mn1 S4 2.6319(11) 3_666
Mn1 S1 2.6479(10) 3_666
Mn1 S1 2.6657(10) .
S1 Mn1 2.6479(10) 3_666
S4 Mn1 2.6319(11) 3_666
N1 C1 1.323(4) .
N1 C12 1.371(4) .
N2 C10 1.329(4) .
N2 C11 1.351(4) .
N21 C21 1.419(6) .
N21 H2A 0.8900 .
N21 H2B 0.8900 .
N21 H2C 0.8900 .
C1 C2 1.385(5) .
C1 H01A 0.9300 .
C2 C3 1.372(5) .
C2 H02A 0.9300 .
C3 C4 1.401(5) .
C3 H03A 0.9300 .
C4 C12 1.419(5) .
C4 C5 1.432(5) .
C5 C6 1.358(6) .
C5 H05A 0.9300 .
C6 C7 1.434(5) .
C6 H06A 0.9300 .
C7 C8 1.393(5) .
C7 C11 1.400(5) .
C8 C9 1.374(6) .
C8 H08A 0.9300 .
C9 C10 1.384(5) .
C9 H09A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.437(5) .
C21 H1A 0.9600 .
C21 H1B 0.9600 .
C21 H1C 0.9600 .
